• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: CQM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [18, 17, 23, 51, 13]
  Fragment all atoms: [18, 85, 52, 17, 84, 36, 92, 23, 87, 33, 51, 13, 83, 9, 77, 78, 49]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 49, 55, 53, 56, 50, 10]
  Fragment all atoms: [9, 77, 78, 49, 55, 53, 56, 50, 10, 79, 80, 25, 1, 2, 19, 58, 59, 60, 61, 62, 63, 86]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 25, 1]
  Fragment all atoms: [10, 79, 80, 50, 25, 2, 19, 61, 62, 63, 86, 22, 37, 93, 1, 58, 59, 60]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 25, 19, 22]
  Fragment all atoms: [10, 79, 80, 50, 25, 1, 2, 58, 59, 60, 61, 62, 63, 19, 86, 37, 93, 22, 38, 29]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 25]
  Fragment all atoms: [10, 79, 80, 50, 25]
  

• C₅H₇O₃
  Fragment probability: 0.65
  Fragment mass: 86.08900000000001
  Fragment main chain atoms: [24, 26, 3]
  Fragment all atoms: [24, 40, 39, 94, 26, 8, 75, 76, 15, 41, 95, 3, 64, 65, 66]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [1, 25]
  Fragment all atoms: [1, 58, 59, 60, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 25]
  Fragment all atoms: [2, 61, 62, 63, 25]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 19, 25]
  Fragment all atoms: [22, 38, 29, 19, 86, 37, 93, 25]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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